(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide

C21H29N3O3S2 — CID 19228686

About (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide

(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide (PubChem CID 19228686) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
• PubChem CID: 19228686
• Molecular Formula: C21H29N3O3S2
• Molecular Weight: 435.62 g/mol
• Exact Mass: 435.17
• IUPAC Name: (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
• SMILES: CCCCSc1nnc(NC(=O)/C=C/c2ccc(OCCC(C)C)c(OC)c2)s1
• InChI: InChI=1S/C21H29N3O3S2/c1-5-6-13-28-21-24-23-20(29-21)22-19(25)10-8-16-7-9-17(18(14-16)26-4)27-12-11-15(2)3/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,23,25)/b10-8+
• InChIKey: KBTBCGXAOANDCW-CSKARUKUSA-N
• XLogP: 5.52
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.62
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide (CID 19228686) is (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide is CCCCSc1nnc(NC(=O)/C=C/c2ccc(OCCC(C)C)c(OC)c2)s1.

What is the InChIKey of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?

The InChIKey is KBTBCGXAOANDCW-CSKARUKUSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-5-6-13-28-21-24-23-20(29-21)22-19(25)10-8-16-7-9-17(18(14-16)26-4)27-12-11-15(2)3/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,23,25)/b10-8+.

What are the key properties of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?

(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide has a molecular weight of 435.62 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 19228686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).